LAMMPS (09 Jan 2020)
#Initialisation

units             nano
dimension         3
boundary          p p p
atom_style        full
comm_modify       cutoff 11.0
neighbor          7.80 bin
newton            on

#Read data

read_data           cnt.data
  orthogonal box = (0 0 0) to (600 600 60)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
  scanning bonds ...
  1 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  498 bonds
  reading angles ...
  496 angles
  2 = max # of 1-2 neighbors
  2 = max # of 1-3 neighbors
  4 = max # of 1-4 neighbors
  6 = max # of special neighbors
  special bonds CPU = 0.000180006 secs
  read_data CPU = 0.00125766 secs
replicate 1 2 2
  orthogonal box = (0 0 0) to (600 1200 120)
  1 by 1 by 1 MPI processor grid
  2000 atoms
  1992 bonds
  1984 angles
  2 = max # of 1-2 neighbors
  2 = max # of 1-3 neighbors
  4 = max # of 1-4 neighbors
  6 = max # of special neighbors
  special bonds CPU = 0.00054121 secs
  replicate CPU = 0.000902414 secs

#Force field

bond_style        harmonic
bond_coeff        1 268896.77 2.0

angle_style       harmonic
angle_coeff       1 46562.17 180.0

pair_style        mesocnt
pair_coeff      * * 10_10.cnt
Reading potential file 10_10.cnt with DATE: 2020-01-13

#Output

thermo          1000
dump            xyz all xyz 1000 cnt.xyz

#Simulation setup

timestep        1.0e-05

#Nose-Hoover thermostat
fix             nvt all nvt temp 300 300 0.001
run             10000
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.177
  ghost atom cutoff = 11
  binsize = 5.0885, bins = 118 236 24
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair mesocnt, perpetual
      attributes: full, newton on
      pair build: full/bin
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -4632.0136 5.7939238e-17   -4632.0136 -0.00015032304 
    1000    298.82235   -19950.274    13208.089    5628.7024 -0.0056205182 
    2000    300.43933   -28320.212    11980.296   -3902.0877 -0.0045324757 
    3000     300.4263   -36049.855    11338.405   -12274.161 -0.0018833539 
    4000    299.13368    -43471.21    11926.882   -19160.553 -0.00043030866 
    5000    293.77858   -50083.893    12334.927   -25586.884 -0.0015653738 
    6000     296.4851   -56330.135     12325.63   -31730.376 -0.0012795986 
    7000    298.20879   -62120.359    12582.297   -37192.574 -0.0013845796 
    8000    299.45547   -67881.692    13058.926   -42425.669 -0.00021100885 
    9000    301.82622   -73333.698    13598.257   -47240.197 -0.0006009197 
   10000    307.16873   -78292.306    13818.929    -51756.96 -0.0005609903 
Loop time of 4.0316 on 1 procs for 10000 steps with 2000 atoms

Performance: 2143.072 ns/day, 0.011 hours/ns, 2480.408 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.5955     | 2.5955     | 2.5955     |   0.0 | 64.38
Bond    | 1.1516     | 1.1516     | 1.1516     |   0.0 | 28.57
Neigh   | 0.001163   | 0.001163   | 0.001163   |   0.0 |  0.03
Comm    | 0.0019577  | 0.0019577  | 0.0019577  |   0.0 |  0.05
Output  | 0.020854   | 0.020854   | 0.020854   |   0.0 |  0.52
Modify  | 0.21637    | 0.21637    | 0.21637    |   0.0 |  5.37
Other   |            | 0.04409    |            |       |  1.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13320 ave 13320 max 13320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13320
Ave neighs/atom = 6.66
Ave special neighs/atom = 5.952
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:05
